v2

src/PROPERTIES/properties_energy.irp.f

@@ -252,7 +252,7 @@ BEGIN_PROVIDER  [ double precision, E_loc ]
   enddo
 
   ! Avoid divergence of E_loc and population explosion
-  if (do_pseudo .and. qmc_method == 'DMC' ) then
+  if (do_pseudo .and. (qmc_method == t_DMC) ) then
     double precision :: delta_e
     delta_e = E_loc-E_ref
     E_loc = E_ref + delta_e * dexp(-dabs(delta_e)*time_step_sq)

src/det.irp.f

@@ -1502,8 +1502,10 @@ END_PROVIDER
   ! D_alpha^t x (C x D_beta) 
 
   integer :: i,j,k, l
-  integer :: i1,i2,i3,i4,det_num4
+  integer :: i1,i2,i3,i4
   integer :: j1,j2,j3,j4
+!  integer :: det_num4
+  integer ::  det_num8
   double precision :: f
 
   DaC = 0.d0
@@ -1511,52 +1513,15 @@ END_PROVIDER
 
   if (det_num < shiftr(det_alpha_num*det_beta_num,2)) then
 
-    det_num4 = iand(det_num,not(3))
+!    det_num4 = iand(det_num,not(3))
+    det_num8 = iand(det_num,not(4))
+    integer :: ii(8), jj(8)
     !DIR$ VECTOR ALIGNED
-    do k=1,det_num4,4
+    do k=1,det_num8,8
-      i1 = det_coef_matrix_rows(k  )
+      ii(1:8) = det_coef_matrix_rows(k:k+7)
-      i2 = det_coef_matrix_rows(k+1)
+      jj(1:8) = det_coef_matrix_columns(k:k+7)
-      i3 = det_coef_matrix_rows(k+2)
+      DaC(jj(1:8)) = DaC(jj(1:8)) + det_coef_matrix_values(k:k+7)*det_alpha_value(ii(1:8))
-      i4 = det_coef_matrix_rows(k+3)
+      CDb(ii(1:8)) = CDb(ii(1:8)) + det_coef_matrix_values(k:k+7)*det_beta_value (jj(1:8))
-      j1 = det_coef_matrix_columns(k  )
-      j2 = det_coef_matrix_columns(k+1)
-      j3 = det_coef_matrix_columns(k+2)
-      j4 = det_coef_matrix_columns(k+3)
-      if ( (j1 == j2).and.(j1 == j3).and.(j1 == j4) ) then
-        f = det_beta_value (j1)
-        CDb(i1) = CDb(i1) + det_coef_matrix_values(k  )*f
-        CDb(i2) = CDb(i2) + det_coef_matrix_values(k+1)*f
-        CDb(i3) = CDb(i3) + det_coef_matrix_values(k+2)*f
-        CDb(i4) = CDb(i4) + det_coef_matrix_values(k+3)*f
-
-        if ( ((i2-i1) == 1).and.((i3-i1) == 2).and.((i4-i1) == 3) ) then
-          DaC(j1) = DaC(j1) + det_coef_matrix_values(k)*det_alpha_value(i1) &
-          + det_coef_matrix_values(k+1)*det_alpha_value(i1+1) &
-          + det_coef_matrix_values(k+2)*det_alpha_value(i1+2) &
-          + det_coef_matrix_values(k+3)*det_alpha_value(i1+3)
-        else
-          DaC(j1) = DaC(j1) + det_coef_matrix_values(k)*det_alpha_value(i1) &
-          + det_coef_matrix_values(k+1)*det_alpha_value(i2) &
-          + det_coef_matrix_values(k+2)*det_alpha_value(i3) &
-          + det_coef_matrix_values(k+3)*det_alpha_value(i4)
-        endif
-      else
-        DaC(j1) = DaC(j1) + det_coef_matrix_values(k  )*det_alpha_value(i1)
-        DaC(j2) = DaC(j2) + det_coef_matrix_values(k+1)*det_alpha_value(i2)
-        DaC(j3) = DaC(j3) + det_coef_matrix_values(k+2)*det_alpha_value(i3)
-        DaC(j4) = DaC(j4) + det_coef_matrix_values(k+3)*det_alpha_value(i4)
-        CDb(i1) = CDb(i1) + det_coef_matrix_values(k  )*det_beta_value (j1)
-        CDb(i2) = CDb(i2) + det_coef_matrix_values(k+1)*det_beta_value (j2)
-        CDb(i3) = CDb(i3) + det_coef_matrix_values(k+2)*det_beta_value (j3)
-        CDb(i4) = CDb(i4) + det_coef_matrix_values(k+3)*det_beta_value (j4)
-      endif
-    enddo
-
-    do k=det_num4+1,det_num
-      i = det_coef_matrix_rows(k)
-      j = det_coef_matrix_columns(k)
-      DaC(j) = DaC(j) + det_coef_matrix_values(k)*det_alpha_value(i)
-      CDb(i) = CDb(i) + det_coef_matrix_values(k)*det_beta_value (j)
     enddo
 
   else